Rha(a1-3)[coumaroyl(3-OH)(-6)]Glc(b)-O-EtPh(4-OH)
| Internal ID | b8241a79-183a-4240-8a65-2c23e847545a |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O14/c1-14-22(34)24(36)25(37)29(41-14)43-27-23(35)20(13-40-21(33)9-5-16-4-8-18(31)19(32)12-16)42-28(26(27)38)39-11-10-15-2-6-17(30)7-3-15/h2-9,12,14,20,22-32,34-38H,10-11,13H2,1H3/b9-5+/t14-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 |
| InChI Key | FMZMEQSEFVIOJL-AQFWLZLQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O14 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.72 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of Rha(a1-3)[coumaroyl(3-OH)(-6)]Glc(b)-O-EtPh(4-OH)](https://plantaedb.com/storage/docs/compounds/2023/11/rhaa1-3coumaroyl3-oh-6glcb-o-etph4-oh.jpg "2D Structure of Rha(a1-3)[coumaroyl(3-OH)(-6)]Glc(b)-O-EtPh(4-OH)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7283 | 72.83% |
| Caco-2 | - | 0.9085 | 90.85% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8782 | 87.82% |
| P-glycoprotein inhibitior | - | 0.6400 | 64.00% |
| P-glycoprotein substrate | - | 0.5775 | 57.75% |
| CYP3A4 substrate | + | 0.6566 | 65.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9284 | 92.84% |
| CYP2C9 inhibition | - | 0.7093 | 70.93% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | + | 0.7819 | 78.19% |
| CYP inhibitory promiscuity | - | 0.6658 | 66.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6280 | 62.80% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.8390 | 83.90% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4393 | 43.93% |
| Micronuclear | - | 0.6367 | 63.67% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9546 | 95.46% |
| Acute Oral Toxicity (c) | III | 0.7807 | 78.07% |
| Estrogen receptor binding | + | 0.7361 | 73.61% |
| Androgen receptor binding | + | 0.5627 | 56.27% |
| Thyroid receptor binding | + | 0.5357 | 53.57% |
| Glucocorticoid receptor binding | - | 0.5070 | 50.70% |
| Aromatase binding | + | 0.5421 | 54.21% |
| PPAR gamma | + | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.6806 | 68.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8812 | 88.12% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.46% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.80% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.34% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.86% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.42% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.84% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.87% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.10% | 91.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.76% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.87% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.50% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.38% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.95% | 85.31% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.19% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.86% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.40% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.01% | 100.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.72% | 80.78% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.18% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101423410 |
| LOTUS | LTS0219735 |
| wikiData | Q104998159 |